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Branch: Hauptstelle	Locations: MA-20 89	Status: available	Reservations: 0	Due date:	Barcode: 00254550	Floor plans: Floor plan	Lending note:

The "how to" book for the practising medicinal chemist is ideal for learning and mastering this powerful novel technique. Contains several case studies for the most important scenarios in structure-based lead discovery.

 

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I PRINCIPLES

Virtual screening of chemical space: From generic compound databases to focused screening libraries

Preparing and Filtering Compound Databases for Virtual and Experimental Screening

Ligand-based virtual screening

The basis for target-based virtual screening: Protein structures

Pharmacophore models for virtual screening

Docking methods for virtual screening

 

II CHALLENGES

The challenge of affinity prediction: Scoring functions for virtual screening

Protein flexibility in structure-based virtual screening: From models to algorithms

Handling protein flexibility in docking and high-throughput docking: From algorithms to applications

Consideration of water and solvation effects in virtual screening

 

III APPLICATIONS AND PRACTICAL GUIDELINES

Applied virtual screening: Strategies, recommendations, and caveats

Applications and Success stories in virtual screening

 

IV SCENARIOS AND CASE STUDIES:ROUTES TO SUCCESS

Examples for ligand-based virtual screening

Examples for screening based on homology models

Target-based virtual screening on small molecule protein binding sites

Target-based virtual screening to address protein-protein interfaces

Fragment-based approaches in virtual screening